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PUBCHEM-ZINC06791474

 MMsINC code: MMs03860090
Type: Neutral
Formula: C10H17NO5
SMILES:   OC(=O)C(NC(=O)CCC(O)=O)C(CC)C
InChI:   InChI=1/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -0.7646  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077764  Sterimol/B1: 2.35938  Sterimol/B2: 2.53999  Sterimol/B3: 4.06863
  Sterimol/B4: 5.44696  Sterimol/L: 15.3971 
 
 Surface and Volume Properties
  Accessible surface: 453.061  Positive charged surface: 297.236  Negative charged surface: 155.825  Volume: 215.25
  Hydrophobic surface: 206.3  Hydrophilic surface: 246.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03860091
PUBCHEM-ZINC06791474